GENERAL INFO

Title: 000295446
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189850
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H12FNO3
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -919.828381993 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8563 -1.7877 -0.7946 2.1355

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.5119 -101.2162 -111.0627 -2.7376 1.1688 6.5736

JOB |

Energies

Energy Value Units
SCF Done: -919.828422156 Eh
Zero-point correction 0.231481 Eh
Thermal correction to Energy 0.248288 Eh
Thermal correction to Enthalpy 0.249232 Eh
Thermal correction to Gibbs Free Energy 0.185251 Eh
Sum of electronic and zero-point Energies -919.596941 Eh
Sum of electronic and thermal Energies -919.580135 Eh
Sum of electronic and thermal Enthalpies -919.579190 Eh
Sum of electronic and thermal Free Energies -919.643171 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7489 1.9236 0.5472 2.1355

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.9121 -98.6162 -113.3605 -1.8926 -3.1786 3.8086

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